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CHEMSTAR-ZINC03205527

 MMsINC code: MMs01085452
Type: Neutral
Formula: C9H8F3N3S
SMILES:   S=C(N\N=C\c1ccccc1C(F)(F)F)N
InChI:   InChI=1/C9H8F3N3S/c10-9(11,12)7-4-2-1-3-6(7)5-14-15-8(13)16/h1-5H,(H3,13,15,16)/b14-5+

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Potential Energy
Epot(MMFF94)=46.2852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.244 g/mol  logS: -3.62751  SlogP: 2.184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139481  Sterimol/B1: 2.63737  Sterimol/B2: 2.63874  Sterimol/B3: 3.15232
  Sterimol/B4: 5.30904  Sterimol/L: 13.6293 
 
 Surface and Volume Properties
  Accessible surface: 405.748  Positive charged surface: 170.984  Negative charged surface: 234.764  Volume: 194.875
  Hydrophobic surface: 173.33  Hydrophilic surface: 232.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.